3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide

C29H35N5O3S — CID 135136661

IUPAC3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cc(C4CC4)nn3CC3CC3)C2)nc1
InChIInChI=1S/C29H35N5O3S/c1-2-38(36,37)24-13-12-23(30-16-24)15-31-29(35)33-18-25(21-6-4-3-5-7-21)26(19-33)28-14-27(22-10-11-22)32-34(28)17-20-8-9-20/h3-7,12-14,16,20,22,25-26H,2,8-11,15,17-19H2,1H3,(H,31,35)
InChIKeySZDBGDSPHFBEEU-UHFFFAOYSA-N
MW533.70 g/mol
LogP4.45
Rot. Bonds9

About 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide

3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide (PubChem CID 135136661) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide
PubChem CID135136661
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC Name3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cc(C4CC4)nn3CC3CC3)C2)nc1
InChIInChI=1S/C29H35N5O3S/c1-2-38(36,37)24-13-12-23(30-16-24)15-31-29(35)33-18-25(21-6-4-3-5-7-21)26(19-33)28-14-27(22-10-11-22)32-34(28)17-20-8-9-20/h3-7,12-14,16,20,22,25-26H,2,8-11,15,17-19H2,1H3,(H,31,35)
InChIKeySZDBGDSPHFBEEU-UHFFFAOYSA-N
XLogP4.45
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide (CID 135136661) is 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cc(C4CC4)nn3CC3CC3)C2)nc1.
What is the InChIKey of 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is SZDBGDSPHFBEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-2-38(36,37)24-13-12-23(30-16-24)15-31-29(35)33-18-25(21-6-4-3-5-7-21)26(19-33)28-14-27(22-10-11-22)32-34(28)17-20-8-9-20/h3-7,12-14,16,20,22,25-26H,2,8-11,15,17-19H2,1H3,(H,31,35).
What are the key properties of 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 135136661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).