methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate

C26H27N5O3 — CID 42417532

IUPACmethyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1
InChIInChI=1S/C26H27N5O3/c1-34-25(33)21-10-5-13-30(21)24(32)20-15-28-31(23(20)17-11-12-17)26-27-14-18-8-4-7-16-6-2-3-9-19(16)22(18)29-26/h2-3,6,9,14-15,17,21H,4-5,7-8,10-13H2,1H3/t21-/m0/s1
InChIKeyNONUOJPNMKXHMZ-NRFANRHFSA-N
MW457.53 g/mol
LogP3.47
Rot. Bonds4

About methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 42417532) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID42417532
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Namemethyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1
InChIInChI=1S/C26H27N5O3/c1-34-25(33)21-10-5-13-30(21)24(32)20-15-28-31(23(20)17-11-12-17)26-27-14-18-8-4-7-16-6-2-3-9-19(16)22(18)29-26/h2-3,6,9,14-15,17,21H,4-5,7-8,10-13H2,1H3/t21-/m0/s1
InChIKeyNONUOJPNMKXHMZ-NRFANRHFSA-N
XLogP3.47
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-ethyl-N-(2-hydroxyethyl)pyrazole-4-carboxamide
CID 42376856
methyl N-{[5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-1H-pyrazol-4-yl]carbonyl}glycinate
CID 42330279
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 42363261
methyl 1-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-L-prolinate
CID 42375896
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide
CID 42422305
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide
CID 42422420
Ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate
CID 42423120
Ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 45165864
5-cyclopropyl-N-methyl-N-(tetrahydro-3-furanyl)-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide
CID 45166299
Ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 45166503
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(2-hydroxybutyl)pyrazole-4-carboxamide
CID 45166828
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
CID 45166835

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 42417532) is methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1.
What is the InChIKey of methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is NONUOJPNMKXHMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-34-25(33)21-10-5-13-30(21)24(32)20-15-28-31(23(20)17-11-12-17)26-27-14-18-8-4-7-16-6-2-3-9-19(16)22(18)29-26/h2-3,6,9,14-15,17,21H,4-5,7-8,10-13H2,1H3/t21-/m0/s1.
What are the key properties of methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42417532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).