N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide

C16H26N4O3S — CID 72863460

IUPACN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)N[C@H]2CN(CCS(C)(=O)=O)C[C@@H]2C2CC2)n[nH]1
InChIInChI=1S/C16H26N4O3S/c1-3-12-8-14(19-18-12)16(21)17-15-10-20(6-7-24(2,22)23)9-13(15)11-4-5-11/h8,11,13,15H,3-7,9-10H2,1-2H3,(H,17,21)(H,18,19)/t13-,15+/m1/s1
InChIKeyPMEXEIFYWYAOJM-HIFRSBDPSA-N
MW354.48 g/mol
LogP0.46
Rot. Bonds7

About N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide

N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide (PubChem CID 72863460) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide
PubChem CID72863460
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)N[C@H]2CN(CCS(C)(=O)=O)C[C@@H]2C2CC2)n[nH]1
InChIInChI=1S/C16H26N4O3S/c1-3-12-8-14(19-18-12)16(21)17-15-10-20(6-7-24(2,22)23)9-13(15)11-4-5-11/h8,11,13,15H,3-7,9-10H2,1-2H3,(H,17,21)(H,18,19)/t13-,15+/m1/s1
InChIKeyPMEXEIFYWYAOJM-HIFRSBDPSA-N
XLogP0.46
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Kdm5A-IN-1
CID 119081409
US10022354, Example 152
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N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
CID 129606887
US10022354, Example 151
CID 132054530
US10022354, Example 123
CID 121279532
US10022354, Example 168
CID 132070206
US10022354, Example 27
CID 121279544
US10022354, Example 231
CID 121279598
US10022354, Example 172
CID 121279599
US10022354, Example 230
CID 121279605
US10022354, Example 222
CID 121279620
US10022354, Example 194
CID 121279630

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide (CID 72863460) is N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide is CCc1cc(C(=O)N[C@H]2CN(CCS(C)(=O)=O)C[C@@H]2C2CC2)n[nH]1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide?
The InChIKey is PMEXEIFYWYAOJM-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-3-12-8-14(19-18-12)16(21)17-15-10-20(6-7-24(2,22)23)9-13(15)11-4-5-11/h8,11,13,15H,3-7,9-10H2,1-2H3,(H,17,21)(H,18,19)/t13-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide?
N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 72863460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).