3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide

C16H16ClN5O2 — CID 122637676

IUPAC3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide
SMILESC[C@@H](Nc1cc(C(N)=O)n(C)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C16H16ClN5O2/c1-8(19-14-7-13(15(18)23)22(2)21-14)11-6-9-5-10(17)3-4-12(9)20-16(11)24/h3-8H,1-2H3,(H2,18,23)(H,19,21)(H,20,24)/t8-/m1/s1
InChIKeyNDIULLCKSJTLDM-MRVPVSSYSA-N
MW345.79 g/mol
LogP2.19
Rot. Bonds4

About 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide

3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide (PubChem CID 122637676) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide
PubChem CID122637676
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide
SMILESC[C@@H](Nc1cc(C(N)=O)n(C)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C16H16ClN5O2/c1-8(19-14-7-13(15(18)23)22(2)21-14)11-6-9-5-10(17)3-4-12(9)20-16(11)24/h3-8H,1-2H3,(H2,18,23)(H,19,21)(H,20,24)/t8-/m1/s1
InChIKeyNDIULLCKSJTLDM-MRVPVSSYSA-N
XLogP2.19
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide (CID 122637676) is 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide is C[C@@H](Nc1cc(C(N)=O)n(C)n1)c1cc2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide?
The InChIKey is NDIULLCKSJTLDM-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-8(19-14-7-13(15(18)23)22(2)21-14)11-6-9-5-10(17)3-4-12(9)20-16(11)24/h3-8H,1-2H3,(H2,18,23)(H,19,21)(H,20,24)/t8-/m1/s1.
What are the key properties of 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide?
3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide has a molecular weight of 345.79 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122637676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).