1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea

C19H24N6OS — CID 19445972

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCOCn1cc(NC(=S)Nc2c(C)nn(Cc3ccccc3)c2C)cn1
InChIInChI=1S/C19H24N6OS/c1-4-26-13-24-12-17(10-20-24)21-19(27)22-18-14(2)23-25(15(18)3)11-16-8-6-5-7-9-16/h5-10,12H,4,11,13H2,1-3H3,(H2,21,22,27)
InChIKeyYZMQCMUNOMKTDI-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.55
Rot. Bonds7

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445972) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445972
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCOCn1cc(NC(=S)Nc2c(C)nn(Cc3ccccc3)c2C)cn1
InChIInChI=1S/C19H24N6OS/c1-4-26-13-24-12-17(10-20-24)21-19(27)22-18-14(2)23-25(15(18)3)11-16-8-6-5-7-9-16/h5-10,12H,4,11,13H2,1-3H3,(H2,21,22,27)
InChIKeyYZMQCMUNOMKTDI-UHFFFAOYSA-N
XLogP3.55
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.55
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-benzylpyrazol-4-yl)-3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19344628
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343545
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342659
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19445967
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344128
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545
1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343539
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342635
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea (CID 19445972) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea is CCOCn1cc(NC(=S)Nc2c(C)nn(Cc3ccccc3)c2C)cn1.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is YZMQCMUNOMKTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-4-26-13-24-12-17(10-20-24)21-19(27)22-18-14(2)23-25(15(18)3)11-16-8-6-5-7-9-16/h5-10,12H,4,11,13H2,1-3H3,(H2,21,22,27).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 384.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).