4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide

C17H27ClN4O2 — CID 133123711

IUPAC4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)N[C@@H]1CN(CCCOC)C[C@H]1C1CC1
InChIInChI=1S/C17H27ClN4O2/c1-3-22-16(14(18)9-19-22)17(23)20-15-11-21(7-4-8-24-2)10-13(15)12-5-6-12/h9,12-13,15H,3-8,10-11H2,1-2H3,(H,20,23)/t13-,15+/m0/s1
InChIKeyMODDGNPJALZTEV-DZGCQCFKSA-N
MW354.88 g/mol
LogP2.03
Rot. Bonds8

About 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide

4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide (PubChem CID 133123711) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide
PubChem CID133123711
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Name4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)N[C@@H]1CN(CCCOC)C[C@H]1C1CC1
InChIInChI=1S/C17H27ClN4O2/c1-3-22-16(14(18)9-19-22)17(23)20-15-11-21(7-4-8-24-2)10-13(15)12-5-6-12/h9,12-13,15H,3-8,10-11H2,1-2H3,(H,20,23)/t13-,15+/m0/s1
InChIKeyMODDGNPJALZTEV-DZGCQCFKSA-N
XLogP2.03
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide (CID 133123711) is 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide is CCn1ncc(Cl)c1C(=O)N[C@@H]1CN(CCCOC)C[C@H]1C1CC1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is MODDGNPJALZTEV-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H27ClN4O2/c1-3-22-16(14(18)9-19-22)17(23)20-15-11-21(7-4-8-24-2)10-13(15)12-5-6-12/h9,12-13,15H,3-8,10-11H2,1-2H3,(H,20,23)/t13-,15+/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide?
4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 354.88 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 133123711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).