methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate

C23H25N5O3S — CID 42375896

IUPACmethyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1
InChIInChI=1S/C23H25N5O3S/c1-13-11-16(14(2)32-13)18-8-9-24-23(26-18)28-20(15-6-7-15)17(12-25-28)21(29)27-10-4-5-19(27)22(30)31-3/h8-9,11-12,15,19H,4-7,10H2,1-3H3/t19-/m0/s1
InChIKeyMYPHFBFAJWDKBO-IBGZPJMESA-N
MW451.55 g/mol
LogP3.66
Rot. Bonds5

About methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 42375896) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID42375896
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Namemethyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1
InChIInChI=1S/C23H25N5O3S/c1-13-11-16(14(2)32-13)18-8-9-24-23(26-18)28-20(15-6-7-15)17(12-25-28)21(29)27-10-4-5-19(27)22(30)31-3/h8-9,11-12,15,19H,4-7,10H2,1-3H3/t19-/m0/s1
InChIKeyMYPHFBFAJWDKBO-IBGZPJMESA-N
XLogP3.66
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[[[5-Butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]acetic acid
CID 67391041
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 45166167
Ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate
CID 45166374
5-cyclopropyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 31015864
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
5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-hydroxy-1,1-dimethylethyl)-1H-pyrazole-4-carboxamide
CID 42418403
5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 45167434
N-ethyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-5-propyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 72165042
N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide
CID 25295457
5-isopropyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide
CID 28358231
N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 29258831
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-methoxyethyl)-N,5-dimethylpyrazole-4-carboxamide
CID 42364553

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 42375896) is methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1.
What is the InChIKey of methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is MYPHFBFAJWDKBO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-13-11-16(14(2)32-13)18-8-9-24-23(26-18)28-20(15-6-7-15)17(12-25-28)21(29)27-10-4-5-19(27)22(30)31-3/h8-9,11-12,15,19H,4-7,10H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42375896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).