N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide

C16H20ClN3OS — CID 55738084

IUPACN-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(CC(C)C)[nH]n1
InChIInChI=1S/C16H20ClN3OS/c1-4-7-20(10-13-5-6-15(17)22-13)16(21)14-9-12(18-19-14)8-11(2)3/h4-6,9,11H,1,7-8,10H2,2-3H3,(H,18,19)
InChIKeyCEIXYUWMASTQAL-UHFFFAOYSA-N
MW337.88 g/mol
LogP4.15
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide (PubChem CID 55738084) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
PubChem CID55738084
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(CC(C)C)[nH]n1
InChIInChI=1S/C16H20ClN3OS/c1-4-7-20(10-13-5-6-15(17)22-13)16(21)14-9-12(18-19-14)8-11(2)3/h4-6,9,11H,1,7-8,10H2,2-3H3,(H,18,19)
InChIKeyCEIXYUWMASTQAL-UHFFFAOYSA-N
XLogP4.15
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-5-cyclopropyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 39432778
2-(1-aminoethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 66390052
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 62045486
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylthiophene-2-carboxamide
CID 60646137
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpropanamide;hydrochloride
CID 119270779
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
CID 81075391
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 55246582
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylbenzamide
CID 65311698
N-[(5-chlorothiophen-2-yl)methyl]-3,4,5-trimethoxy-N-prop-2-enylbenzamide
CID 55360432

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide (CID 55738084) is N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(CC(C)C)[nH]n1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The InChIKey is CEIXYUWMASTQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-4-7-20(10-13-5-6-15(17)22-13)16(21)14-9-12(18-19-14)8-11(2)3/h4-6,9,11H,1,7-8,10H2,2-3H3,(H,18,19).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide has a molecular weight of 337.88 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 55738084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).