3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide

C28H31N5O3 — CID 118473241

IUPAC3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn(C)nc1C#N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C28H31N5O3/c1-19(30-28(34)26-17-32(2)31-27(26)15-29)21-5-9-24(10-6-21)36-25-13-14-33(16-25)22-7-11-23(12-8-22)35-18-20-3-4-20/h5-12,17,19-20,25H,3-4,13-14,16,18H2,1-2H3,(H,30,34)/t19-,25+/m0/s1
InChIKeyNOMXMEURCKVQRY-UQBPGWFLSA-N
MW485.59 g/mol
LogP4.23
Rot. Bonds9

About 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide

3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 118473241) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID118473241
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn(C)nc1C#N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C28H31N5O3/c1-19(30-28(34)26-17-32(2)31-27(26)15-29)21-5-9-24(10-6-21)36-25-13-14-33(16-25)22-7-11-23(12-8-22)35-18-20-3-4-20/h5-12,17,19-20,25H,3-4,13-14,16,18H2,1-2H3,(H,30,34)/t19-,25+/m0/s1
InChIKeyNOMXMEURCKVQRY-UQBPGWFLSA-N
XLogP4.23
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442268
1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-phenyl-1H-pyrazole-4-carboxamide
CID 2473238
N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 71620938
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 73603545
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 73603546
N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 89669087
1-methyl-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide
CID 91668725
N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 91668729
5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 91668786
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 91668793
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 91668799
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 91668801

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (CID 118473241) is 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide is C[C@H](NC(=O)c1cn(C)nc1C#N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is NOMXMEURCKVQRY-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-19(30-28(34)26-17-32(2)31-27(26)15-29)21-5-9-24(10-6-21)36-25-13-14-33(16-25)22-7-11-23(12-8-22)35-18-20-3-4-20/h5-12,17,19-20,25H,3-4,13-14,16,18H2,1-2H3,(H,30,34)/t19-,25+/m0/s1.
What are the key properties of 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).