N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide

C29H23N5O5 — CID 174473667

IUPACN-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)c2ccc3c(c2)OCO3)c1-c1ccccc1C(N)=O
InChIInChI=1S/C29H23N5O5/c1-16-24(17(2)34(32-16)19-8-4-3-5-9-19)26-25(20-10-6-7-11-21(20)27(30)35)29(39-33-26)31-28(36)18-12-13-22-23(14-18)38-15-37-22/h3-14H,15H2,1-2H3,(H2,30,35)(H,31,36)
InChIKeyHPSFMIWSLJMRSK-UHFFFAOYSA-N
MW521.53 g/mol
LogP4.89
Rot. Bonds6

About N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide

N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 174473667) has the molecular formula C29H23N5O5 and a molecular weight of 521.53 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID174473667
Molecular FormulaC29H23N5O5
Molecular Weight521.53 g/mol
Exact Mass521.17
IUPAC NameN-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)c2ccc3c(c2)OCO3)c1-c1ccccc1C(N)=O
InChIInChI=1S/C29H23N5O5/c1-16-24(17(2)34(32-16)19-8-4-3-5-9-19)26-25(20-10-6-7-11-21(20)27(30)35)29(39-33-26)31-28(36)18-12-13-22-23(14-18)38-15-37-22/h3-14H,15H2,1-2H3,(H2,30,35)(H,31,36)
InChIKeyHPSFMIWSLJMRSK-UHFFFAOYSA-N
XLogP4.89
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-3,4-dimethoxybenzamide
CID 174473648
2-[5-[(3-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide
CID 174473837
2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide
CID 175240603
2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
CID 175242383
2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
CID 174473755
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2662471
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,4-dimethylbenzamide
CID 16575158
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
5-(1,3-benzodioxole-5-carbonylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid
CID 142774002
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid
CID 142774020
N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774079
N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide
CID 174473651

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 174473667) is N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide is Cc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)c2ccc3c(c2)OCO3)c1-c1ccccc1C(N)=O.
What is the InChIKey of N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HPSFMIWSLJMRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O5/c1-16-24(17(2)34(32-16)19-8-4-3-5-9-19)26-25(20-10-6-7-11-21(20)27(30)35)29(39-33-26)31-28(36)18-12-13-22-23(14-18)38-15-37-22/h3-14H,15H2,1-2H3,(H2,30,35)(H,31,36).
What are the key properties of N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 521.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 174473667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).