[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone

C25H27N5O — CID 42441952

IUPAC[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)N1CCCCC1
InChIInChI=1S/C25H27N5O/c31-24(29-13-4-1-5-14-29)21-16-27-30(23(21)18-11-12-18)25-26-15-19-9-6-8-17-7-2-3-10-20(17)22(19)28-25/h2-3,7,10,15-16,18H,1,4-6,8-9,11-14H2
InChIKeyRCEMZLSNBHFHNW-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.32
Rot. Bonds3

About [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone

[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 42441952) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone
PubChem CID42441952
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)N1CCCCC1
InChIInChI=1S/C25H27N5O/c31-24(29-13-4-1-5-14-29)21-16-27-30(23(21)18-11-12-18)25-26-15-19-9-6-8-17-7-2-3-10-20(17)22(19)28-25/h2-3,7,10,15-16,18H,1,4-6,8-9,11-14H2
InChIKeyRCEMZLSNBHFHNW-UHFFFAOYSA-N
XLogP4.32
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42274068
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 26275723
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 118758281
(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone
CID 45197259
[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 42452093
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
CID 45179791
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 42405339
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
CID 45242343
(3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 26363333
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)pyrazole-4-carboxamide
CID 29001420
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 118758369
[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 26361627

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone (CID 42441952) is [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone is O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)N1CCCCC1.
What is the InChIKey of [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is RCEMZLSNBHFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c31-24(29-13-4-1-5-14-29)21-16-27-30(23(21)18-11-12-18)25-26-15-19-9-6-8-17-7-2-3-10-20(17)22(19)28-25/h2-3,7,10,15-16,18H,1,4-6,8-9,11-14H2.
What are the key properties of [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone?
[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 413.53 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42441952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).