N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide

C18H21N5O3 — CID 166421920

IUPACN,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2cn(C)nc2C(=O)NC)cc1
InChIInChI=1S/C18H21N5O3/c1-4-15(24)20-13-8-5-12(6-9-13)7-10-16(25)21-14-11-23(3)22-17(14)18(26)19-2/h4-6,8-9,11H,1,7,10H2,2-3H3,(H,19,26)(H,20,24)(H,21,25)
InChIKeyJKQXDHKSVXTPMG-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.48
Rot. Bonds7

About N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide

N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide (PubChem CID 166421920) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide
PubChem CID166421920
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2cn(C)nc2C(=O)NC)cc1
InChIInChI=1S/C18H21N5O3/c1-4-15(24)20-13-8-5-12(6-9-13)7-10-16(25)21-14-11-23(3)22-17(14)18(26)19-2/h4-6,8-9,11H,1,7,10H2,2-3H3,(H,19,26)(H,20,24)(H,21,25)
InChIKeyJKQXDHKSVXTPMG-UHFFFAOYSA-N
XLogP1.48
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 167861290
1-methyl-4-[3-[4-(2-methylpropyl)phenyl]propanoylamino]pyrazole-3-carboxamide
CID 136548043
4-[(2-chloroacetyl)amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410660
N-[4-[3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]phenyl]prop-2-enamide
CID 167849410
4-[(4-ethylbenzoyl)amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410625
N,1-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19559794
N-methyl-2-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]benzamide
CID 166421201
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166422115
[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
CID 138682756
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166422102
4-[[2-(4-chlorophenoxy)acetyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19408899
1-ethyl-N-phenyl-4-(3-phenylpropanoylamino)pyrazole-3-carboxamide
CID 19404606

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide?
The IUPAC name of N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide (CID 166421920) is N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide.
What is the SMILES notation for N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide?
The canonical SMILES for N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide is C=CC(=O)Nc1ccc(CCC(=O)Nc2cn(C)nc2C(=O)NC)cc1.
What is the InChIKey of N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide?
The InChIKey is JKQXDHKSVXTPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-4-15(24)20-13-8-5-12(6-9-13)7-10-16(25)21-14-11-23(3)22-17(14)18(26)19-2/h4-6,8-9,11H,1,7,10H2,2-3H3,(H,19,26)(H,20,24)(H,21,25).
What are the key properties of N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide?
N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide is sourced from PubChem (CID 166421920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).