N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide

C16H18ClFN4O — CID 97249996

IUPACN-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(CC(=O)N[C@H]2CCN(c3ccc(Cl)c(F)c3)C2)n[nH]1
InChIInChI=1S/C16H18ClFN4O/c1-10-6-12(21-20-10)7-16(23)19-11-4-5-22(9-11)13-2-3-14(17)15(18)8-13/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeyIHDHSNVMYCAXHI-NSHDSACASA-N
MW336.80 g/mol
LogP2.45
Rot. Bonds4

About N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide

N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 97249996) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID97249996
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC NameN-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(CC(=O)N[C@H]2CCN(c3ccc(Cl)c(F)c3)C2)n[nH]1
InChIInChI=1S/C16H18ClFN4O/c1-10-6-12(21-20-10)7-16(23)19-11-4-5-22(9-11)13-2-3-14(17)15(18)8-13/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeyIHDHSNVMYCAXHI-NSHDSACASA-N
XLogP2.45
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 97249996) is N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide is Cc1cc(CC(=O)N[C@H]2CCN(c3ccc(Cl)c(F)c3)C2)n[nH]1.
What is the InChIKey of N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is IHDHSNVMYCAXHI-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-10-6-12(21-20-10)7-16(23)19-11-4-5-22(9-11)13-2-3-14(17)15(18)8-13/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,19,23)(H,20,21)/t11-/m0/s1.
What are the key properties of N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 336.80 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 97249996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).