4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid

C16H20N4O3 — CID 122088642

IUPAC4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid
SMILESCCCc1cc(NC(=O)NCc2ccc(C(=O)O)cc2)n(C)n1
InChIInChI=1S/C16H20N4O3/c1-3-4-13-9-14(20(2)19-13)18-16(23)17-10-11-5-7-12(8-6-11)15(21)22/h5-9H,3-4,10H2,1-2H3,(H,21,22)(H2,17,18,23)
InChIKeyHYLPTNWKCIUBCX-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.39
Rot. Bonds6

About 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid

4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 122088642) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid
PubChem CID122088642
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid
SMILESCCCc1cc(NC(=O)NCc2ccc(C(=O)O)cc2)n(C)n1
InChIInChI=1S/C16H20N4O3/c1-3-4-13-9-14(20(2)19-13)18-16(23)17-10-11-5-7-12(8-6-11)15(21)22/h5-9H,3-4,10H2,1-2H3,(H,21,22)(H2,17,18,23)
InChIKeyHYLPTNWKCIUBCX-UHFFFAOYSA-N
XLogP2.39
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]benzoic acid
CID 66121497
4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108813013
(1-methyl-3-propylpyrazol-5-yl)urea
CID 130778456
1-methyl-3-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 70742885
4-[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122088653
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
2-[benzyl-[(1-methyl-3-propylpyrazol-5-yl)carbamoyl]amino]acetic acid
CID 167909633
4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108812303
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
ethane;4-propylbenzoic acid
CID 91047964
4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021167

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid (CID 122088642) is 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid is CCCc1cc(NC(=O)NCc2ccc(C(=O)O)cc2)n(C)n1.
What is the InChIKey of 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is HYLPTNWKCIUBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-4-13-9-14(20(2)19-13)18-16(23)17-10-11-5-7-12(8-6-11)15(21)22/h5-9H,3-4,10H2,1-2H3,(H,21,22)(H2,17,18,23).
What are the key properties of 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid?
4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122088642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).