3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide

C16H21N5O3 — CID 95311143

IUPAC3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)N[C@H](C)c1cn(C)nc1C
InChIInChI=1S/C16H21N5O3/c1-9(12-8-21(3)20-10(12)2)18-16(23)19-13-7-11(15(17)22)5-6-14(13)24-4/h5-9H,1-4H3,(H2,17,22)(H2,18,19,23)/t9-/m1/s1
InChIKeyXPDCLSYCLYOQGX-SECBINFHSA-N
MW331.38 g/mol
LogP1.72
Rot. Bonds5

About 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide

3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide (PubChem CID 95311143) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide
PubChem CID95311143
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)N[C@H](C)c1cn(C)nc1C
InChIInChI=1S/C16H21N5O3/c1-9(12-8-21(3)20-10(12)2)18-16(23)19-13-7-11(15(17)22)5-6-14(13)24-4/h5-9H,1-4H3,(H2,17,22)(H2,18,19,23)/t9-/m1/s1
InChIKeyXPDCLSYCLYOQGX-SECBINFHSA-N
XLogP1.72
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoylamino]benzamide
CID 95198850
1-(2,4-dimethoxyphenyl)-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]urea
CID 970380
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate
CID 65192221
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide
CID 56703138
methyl 3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoylamino]-4-methoxybenzoate
CID 97452026
1-(6-anilino-2-pyridinyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]urea
CID 154849275
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17284087
4-methoxy-3-(propan-2-ylamino)benzamide
CID 43735396
3-[(2-amino-3,3-dimethylbutanoyl)amino]-4-methoxybenzamide
CID 76887811
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methoxybenzamide
CID 61179555
ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate
CID 2955199
1-(5-chloro-2-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147188

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide?
The IUPAC name of 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide (CID 95311143) is 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide.
What is the SMILES notation for 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide?
The canonical SMILES for 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide is COc1ccc(C(N)=O)cc1NC(=O)N[C@H](C)c1cn(C)nc1C.
What is the InChIKey of 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide?
The InChIKey is XPDCLSYCLYOQGX-SECBINFHSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-9(12-8-21(3)20-10(12)2)18-16(23)19-13-7-11(15(17)22)5-6-14(13)24-4/h5-9H,1-4H3,(H2,17,22)(H2,18,19,23)/t9-/m1/s1.
What are the key properties of 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide?
3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide has a molecular weight of 331.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide is sourced from PubChem (CID 95311143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).