N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

C21H22N4O3 — CID 91787528

IUPACN-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCOc1cncc(C(NC(=O)c2cc(-c3ccccc3)n[nH]2)C2CC(O)C2)c1
InChIInChI=1S/C21H22N4O3/c1-28-17-9-15(11-22-12-17)20(14-7-16(26)8-14)23-21(27)19-10-18(24-25-19)13-5-3-2-4-6-13/h2-6,9-12,14,16,20,26H,7-8H2,1H3,(H,23,27)(H,24,25)
InChIKeyLWVWKSJSFMIMEF-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.72
Rot. Bonds6

About N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 91787528) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID91787528
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCOc1cncc(C(NC(=O)c2cc(-c3ccccc3)n[nH]2)C2CC(O)C2)c1
InChIInChI=1S/C21H22N4O3/c1-28-17-9-15(11-22-12-17)20(14-7-16(26)8-14)23-21(27)19-10-18(24-25-19)13-5-3-2-4-6-13/h2-6,9-12,14,16,20,26H,7-8H2,1H3,(H,23,27)(H,24,25)
InChIKeyLWVWKSJSFMIMEF-UHFFFAOYSA-N
XLogP2.72
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 91788000
N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-2-methoxyacetamide
CID 91783772
2-ethyl-N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-6-oxo-1H-pyridine-4-carboxamide
CID 91764734
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 45355171
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl (3S)-3-phenyl-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propanoate
CID 25358277
N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 91765223
3-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)-1H-pyrazole-5-carboxamide
CID 20918247
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 91823512
N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43418024
(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 104964742
(2S,3S)-3-methyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 119194391

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 91787528) is N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide is COc1cncc(C(NC(=O)c2cc(-c3ccccc3)n[nH]2)C2CC(O)C2)c1.
What is the InChIKey of N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is LWVWKSJSFMIMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-17-9-15(11-22-12-17)20(14-7-16(26)8-14)23-21(27)19-10-18(24-25-19)13-5-3-2-4-6-13/h2-6,9-12,14,16,20,26H,7-8H2,1H3,(H,23,27)(H,24,25).
What are the key properties of N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91787528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).