N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C21H27ClN6OS — CID 69239638

IUPACN-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCc1cc(N2C=C(CNC(=O)c3ccc(Cl)s3)CN2N2CCN(C)CC2)ccc1N
InChIInChI=1S/C21H27ClN6OS/c1-15-11-17(3-4-18(15)23)27-13-16(12-24-21(29)19-5-6-20(22)30-19)14-28(27)26-9-7-25(2)8-10-26/h3-6,11,13H,7-10,12,14,23H2,1-2H3,(H,24,29)
InChIKeyKBYWCJBPKFQINJ-UHFFFAOYSA-N
MW447.01 g/mol
LogP2.81
Rot. Bonds5

About N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 69239638) has the molecular formula C21H27ClN6OS and a molecular weight of 447.01 g/mol. Its IUPAC name is N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID69239638
Molecular FormulaC21H27ClN6OS
Molecular Weight447.01 g/mol
Exact Mass446.17
IUPAC NameN-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCc1cc(N2C=C(CNC(=O)c3ccc(Cl)s3)CN2N2CCN(C)CC2)ccc1N
InChIInChI=1S/C21H27ClN6OS/c1-15-11-17(3-4-18(15)23)27-13-16(12-24-21(29)19-5-6-20(22)30-19)14-28(27)26-9-7-25(2)8-10-26/h3-6,11,13H,7-10,12,14,23H2,1-2H3,(H,24,29)
InChIKeyKBYWCJBPKFQINJ-UHFFFAOYSA-N
XLogP2.81
TPSA68.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722899
4-(5-chlorothiophen-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxobutanamide
CID 4827584
5-chloro-N-[[1-methyl-2-[4-(3-oxomorpholin-4-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 25099710
N-[(4-aminophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62278190
N-[[3-(4-amino-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 90654078
5-chloro-N-[[5-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 25099709
N-(2-amino-2-methylpropyl)-5-chlorothiophene-2-carboxamide
CID 81483239
5-chloro-N-[(2,5-dimethylfuran-3-yl)methyl]thiophene-2-carboxamide
CID 90536055
N-[(4-bromophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62276684
5-chloro-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 25237516
N-[(5-bromothiophen-2-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 32775594
5-chloro-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 122319076

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 69239638) is N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is Cc1cc(N2C=C(CNC(=O)c3ccc(Cl)s3)CN2N2CCN(C)CC2)ccc1N.
What is the InChIKey of N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is KBYWCJBPKFQINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6OS/c1-15-11-17(3-4-18(15)23)27-13-16(12-24-21(29)19-5-6-20(22)30-19)14-28(27)26-9-7-25(2)8-10-26/h3-6,11,13H,7-10,12,14,23H2,1-2H3,(H,24,29).
What are the key properties of N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 447.01 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 69239638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).