(3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate

C21H23N3O4 — CID 87497708

IUPAC(3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESCc1cccc(COC(=O)N(OCCCO)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C21H23N3O4/c1-16-4-2-5-17(12-16)15-27-21(26)24(28-11-3-10-25)20-8-6-18(7-9-20)19-13-22-23-14-19/h2,4-9,12-14,25H,3,10-11,15H2,1H3,(H,22,23)
InChIKeyNIPUGXXHSWWQCZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.84
Rot. Bonds8

About (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate

(3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate (PubChem CID 87497708) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name(3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate
PubChem CID87497708
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESCc1cccc(COC(=O)N(OCCCO)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C21H23N3O4/c1-16-4-2-5-17(12-16)15-27-21(26)24(28-11-3-10-25)20-8-6-18(7-9-20)19-13-22-23-14-19/h2,4-9,12-14,25H,3,10-11,15H2,1H3,(H,22,23)
InChIKeyNIPUGXXHSWWQCZ-UHFFFAOYSA-N
XLogP3.84
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate
CID 57213579
1-methoxy-3-methyl-1-phenyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 146307600
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68564066
(3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 87482054
N-[(3-methylphenyl)methyl]-1H-pyrazol-4-amine
CID 43540108
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
2-phenylmethoxy-4-(1H-pyrazol-4-yl)benzamide
CID 68761090
(2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 87498175

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate?
The IUPAC name of (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate (CID 87497708) is (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate.
What is the SMILES notation for (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate?
The canonical SMILES for (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate is Cc1cccc(COC(=O)N(OCCCO)c2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate?
The InChIKey is NIPUGXXHSWWQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-16-4-2-5-17(12-16)15-27-21(26)24(28-11-3-10-25)20-8-6-18(7-9-20)19-13-22-23-14-19/h2,4-9,12-14,25H,3,10-11,15H2,1H3,(H,22,23).
What are the key properties of (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate?
(3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate is sourced from PubChem (CID 87497708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).