benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate

C30H23N5O4 — CID 166841053

IUPACbenzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate
SMILESO=C(Nc1cccc(NC(=O)c2cccc(-c3cn[nH]c3)n2)c1)c1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H23N5O4/c36-28(21-9-4-10-22(15-21)30(38)39-19-20-7-2-1-3-8-20)33-24-11-5-12-25(16-24)34-29(37)27-14-6-13-26(35-27)23-17-31-32-18-23/h1-18H,19H2,(H,31,32)(H,33,36)(H,34,37)
InChIKeyJLPMUXRTCKJXAU-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.33
Rot. Bonds8

About benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate

benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate (PubChem CID 166841053) has the molecular formula C30H23N5O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate
PubChem CID166841053
Molecular FormulaC30H23N5O4
Molecular Weight517.55 g/mol
Exact Mass517.18
IUPAC Namebenzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate
SMILESO=C(Nc1cccc(NC(=O)c2cccc(-c3cn[nH]c3)n2)c1)c1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H23N5O4/c36-28(21-9-4-10-22(15-21)30(38)39-19-20-7-2-1-3-8-20)33-24-11-5-12-25(16-24)34-29(37)27-14-6-13-26(35-27)23-17-31-32-18-23/h1-18H,19H2,(H,31,32)(H,33,36)(H,34,37)
InChIKeyJLPMUXRTCKJXAU-UHFFFAOYSA-N
XLogP5.33
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 134557649
N-[4-[3-(prop-2-enoylamino)anilino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 134543468
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 118182513
N-(3-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 43532955
3-(2-aminoethyl)-N-(1H-pyrazol-4-yl)benzamide
CID 62591368
2-[3-(1H-pyrazole-4-carbonylamino)phenyl]acetic acid
CID 65345747
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate
CID 8017399
benzyl 3-(2-chloropyrimidin-4-yl)benzoate
CID 44754977
(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate
CID 78760953
N-[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 134422733
methyl 6-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 70701214

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate?
The IUPAC name of benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate (CID 166841053) is benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate.
What is the SMILES notation for benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate?
The canonical SMILES for benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate is O=C(Nc1cccc(NC(=O)c2cccc(-c3cn[nH]c3)n2)c1)c1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate?
The InChIKey is JLPMUXRTCKJXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4/c36-28(21-9-4-10-22(15-21)30(38)39-19-20-7-2-1-3-8-20)33-24-11-5-12-25(16-24)34-29(37)27-14-6-13-26(35-27)23-17-31-32-18-23/h1-18H,19H2,(H,31,32)(H,33,36)(H,34,37).
What are the key properties of benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate?
benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate has a molecular weight of 517.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 166841053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).