1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea

C22H27N7OS — CID 19445726

IUPAC1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
SMILESCc1ccc(Cn2cc(NC(=S)Nc3cnn(C)c3C(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C22H27N7OS/c1-16-6-8-17(9-7-16)14-29-15-18(12-24-29)25-22(31)26-19-13-23-27(2)20(19)21(30)28-10-4-3-5-11-28/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H2,25,26,31)
InChIKeyNDKOPXWDPWGZGG-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.41
Rot. Bonds5

About 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea

1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea (PubChem CID 19445726) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
PubChem CID19445726
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
SMILESCc1ccc(Cn2cc(NC(=S)Nc3cnn(C)c3C(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C22H27N7OS/c1-16-6-8-17(9-7-16)14-29-15-18(12-24-29)25-22(31)26-19-13-23-27(2)20(19)21(30)28-10-4-3-5-11-28/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H2,25,26,31)
InChIKeyNDKOPXWDPWGZGG-UHFFFAOYSA-N
XLogP3.41
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445725
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19342398
1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea
CID 19445675
1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
CID 19343584
1-[3-(diethylamino)propyl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445685
1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445679
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19445967
3-(4-chloropyrazol-1-yl)-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]propanamide
CID 19338683
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopropanecarboxamide
CID 19400039
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401636
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea (CID 19445726) is 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea is Cc1ccc(Cn2cc(NC(=S)Nc3cnn(C)c3C(=O)N3CCCCC3)cn2)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?
The InChIKey is NDKOPXWDPWGZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-16-6-8-17(9-7-16)14-29-15-18(12-24-29)25-22(31)26-19-13-23-27(2)20(19)21(30)28-10-4-3-5-11-28/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea has a molecular weight of 437.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).