4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide

C18H27ClN4O — CID 133115046

IUPAC4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCC(C)=CCCN1C[C@@H](NC(=O)c2c(Cl)cnn2C)[C@H](C2CC2)C1
InChIInChI=1S/C18H27ClN4O/c1-12(2)5-4-8-23-10-14(13-6-7-13)16(11-23)21-18(24)17-15(19)9-20-22(17)3/h5,9,13-14,16H,4,6-8,10-11H2,1-3H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyBGCQKYQGJOCYJM-GOEBONIOSA-N
MW350.89 g/mol
LogP2.87
Rot. Bonds6

About 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide

4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 133115046) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID133115046
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCC(C)=CCCN1C[C@@H](NC(=O)c2c(Cl)cnn2C)[C@H](C2CC2)C1
InChIInChI=1S/C18H27ClN4O/c1-12(2)5-4-8-23-10-14(13-6-7-13)16(11-23)21-18(24)17-15(19)9-20-22(17)3/h5,9,13-14,16H,4,6-8,10-11H2,1-3H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyBGCQKYQGJOCYJM-GOEBONIOSA-N
XLogP2.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide (CID 133115046) is 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide is CC(C)=CCCN1C[C@@H](NC(=O)c2c(Cl)cnn2C)[C@H](C2CC2)C1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is BGCQKYQGJOCYJM-GOEBONIOSA-N. The full InChI is InChI=1S/C18H27ClN4O/c1-12(2)5-4-8-23-10-14(13-6-7-13)16(11-23)21-18(24)17-15(19)9-20-22(17)3/h5,9,13-14,16H,4,6-8,10-11H2,1-3H3,(H,21,24)/t14-,16+/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 350.89 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(4-methylpent-3-enyl)pyrrolidin-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 133115046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).