N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde

C28H36N6O5 — CID 143177004

IUPACN'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde
SMILESC=O.C=O.CNC(=O)C(=O)N(C)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C26H32N6O3.2CH2O/c1-17-10-12-19(13-11-17)28-25(35)29-22-15-21(26(2,3)4)30-32(22)20-9-7-8-18(14-20)16-31(6)24(34)23(33)27-5;2*1-2/h7-15H,16H2,1-6H3,(H,27,33)(H2,28,29,35);2*1H2
InChIKeyANJNRVLAUOVLQN-UHFFFAOYSA-N
MW536.63 g/mol
LogP3.46
Rot. Bonds5

About N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde

N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde (PubChem CID 143177004) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde.

Molecular Properties

Compound NameN'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde
PubChem CID143177004
Molecular FormulaC28H36N6O5
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC NameN'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde
SMILESC=O.C=O.CNC(=O)C(=O)N(C)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C26H32N6O3.2CH2O/c1-17-10-12-19(13-11-17)28-25(35)29-22-15-21(26(2,3)4)30-32(22)20-9-7-8-18(14-20)16-31(6)24(34)23(33)27-5;2*1-2/h7-15H,16H2,1-6H3,(H,27,33)(H2,28,29,35);2*1H2
InChIKeyANJNRVLAUOVLQN-UHFFFAOYSA-N
XLogP3.46
TPSA142.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58842857
1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea
CID 58851662
5-amino-1-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]imidazole-4-carboxamide
CID 15986665
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
CID 770901
tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate
CID 101043408
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 18449847
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824248
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde?
The IUPAC name of N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde (CID 143177004) is N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde.
What is the SMILES notation for N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde?
The canonical SMILES for N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde is C=O.C=O.CNC(=O)C(=O)N(C)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde?
The InChIKey is ANJNRVLAUOVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3.2CH2O/c1-17-10-12-19(13-11-17)28-25(35)29-22-15-21(26(2,3)4)30-32(22)20-9-7-8-18(14-20)16-31(6)24(34)23(33)27-5;2*1-2/h7-15H,16H2,1-6H3,(H,27,33)(H2,28,29,35);2*1H2.
What are the key properties of N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde?
N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde has a molecular weight of 536.63 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde is sourced from PubChem (CID 143177004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).