1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea

C22H25N5O2 — CID 2744566

IUPAC1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea
SMILESCC(C)(C)c1cc(C(=O)NNC(=O)Nc2ccccc2)n(Cc2ccccc2)n1
InChIInChI=1S/C22H25N5O2/c1-22(2,3)19-14-18(27(26-19)15-16-10-6-4-7-11-16)20(28)24-25-21(29)23-17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,24,28)(H2,23,25,29)
InChIKeySZYMOBSAMKARSI-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.70
Rot. Bonds4

About 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea

1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea (PubChem CID 2744566) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea
PubChem CID2744566
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea
SMILESCC(C)(C)c1cc(C(=O)NNC(=O)Nc2ccccc2)n(Cc2ccccc2)n1
InChIInChI=1S/C22H25N5O2/c1-22(2,3)19-14-18(27(26-19)15-16-10-6-4-7-11-16)20(28)24-25-21(29)23-17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,24,28)(H2,23,25,29)
InChIKeySZYMOBSAMKARSI-UHFFFAOYSA-N
XLogP3.70
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
CID 135319024
N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
CID 7695693
N5-(4-methylphenyl)-1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxamide
CID 2744532
Ab-chfupyca
CID 122213879
Dipeptidyl nitrile inhibitor, 26
CID 44224136
3-tert-butyl-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 145964832
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(thioxo((3-(trifluoromethyl)phenyl)amino)methyl)hydrazide
CID 2743312
N1-methyl-2-{[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]carbonyl}hydrazine-1-carbothioamide
CID 2744992
3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazole-5-carbohydrazide
CID 2773449
1-benzyl-3-(tert-butyl)-N'-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide
CID 2812498
3-methyl-N-(4-methylbenzyl)-1-phenyl-1H-pyrazole-5-carboxamide
CID 5015294
N-(3-{N-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-fluorobenzamide
CID 5433753

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea?
The IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea (CID 2744566) is 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea.
What is the SMILES notation for 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea?
The canonical SMILES for 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea is CC(C)(C)c1cc(C(=O)NNC(=O)Nc2ccccc2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea?
The InChIKey is SZYMOBSAMKARSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-22(2,3)19-14-18(27(26-19)15-16-10-6-4-7-11-16)20(28)24-25-21(29)23-17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,24,28)(H2,23,25,29).
What are the key properties of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea?
1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea has a molecular weight of 391.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-phenylurea is sourced from PubChem (CID 2744566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).