3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide

C16H13ClFN5O — CID 77093097

IUPAC3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NC(c2ccncc2)c2ccc(F)cc2)c1Cl
InChIInChI=1S/C16H13ClFN5O/c17-12-14(22-23-15(12)19)16(24)21-13(10-5-7-20-8-6-10)9-1-3-11(18)4-2-9/h1-8,13H,(H,21,24)(H3,19,22,23)
InChIKeyCKANVCMEWAEEAS-UHFFFAOYSA-N
MW345.77 g/mol
LogP2.70
Rot. Bonds4

About 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide

3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide (PubChem CID 77093097) has the molecular formula C16H13ClFN5O and a molecular weight of 345.77 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide
PubChem CID77093097
Molecular FormulaC16H13ClFN5O
Molecular Weight345.77 g/mol
Exact Mass345.08
IUPAC Name3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NC(c2ccncc2)c2ccc(F)cc2)c1Cl
InChIInChI=1S/C16H13ClFN5O/c17-12-14(22-23-15(12)19)16(24)21-13(10-5-7-20-8-6-10)9-1-3-11(18)4-2-9/h1-8,13H,(H,21,24)(H3,19,22,23)
InChIKeyCKANVCMEWAEEAS-UHFFFAOYSA-N
XLogP2.70
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 99947033
2-chloro-4-fluoro-N-[(S)-phenyl(pyridin-4-yl)methyl]benzamide
CID 95278071
1-N'-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]cyclopropane-1,1-dicarboxamide
CID 99958111
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-2-phenylacetamide
CID 110442330
N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
CID 97328744
1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide
CID 26393289
3-amino-4-chloro-N-[3-(dimethylamino)-1-phenylpropyl]-1H-pyrazole-5-carboxamide
CID 122565739
3-amino-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]pyrazine-2-carboxamide
CID 97213854
3-chloro-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]pyridine-4-carboxamide
CID 95932121
3-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]-1,1-bis(prop-2-enyl)urea
CID 95758302
N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 16677379
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-2-(4-methoxyphenyl)acetamide
CID 110440139

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide (CID 77093097) is 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide is Nc1n[nH]c(C(=O)NC(c2ccncc2)c2ccc(F)cc2)c1Cl.
What is the InChIKey of 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is CKANVCMEWAEEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O/c17-12-14(22-23-15(12)19)16(24)21-13(10-5-7-20-8-6-10)9-1-3-11(18)4-2-9/h1-8,13H,(H,21,24)(H3,19,22,23).
What are the key properties of 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide?
3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 345.77 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 77093097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).