cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H23N3O3 — CID 122066371

IUPACcis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1c(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cnn1C1CCCC1
InChIInChI=1S/C16H23N3O3/c1-9-11(8-17-19(9)10-6-4-5-7-10)18-14(20)12-13(15(21)22)16(12,2)3/h8,10,12-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyFMNXYNBDOKDUDN-QWHCGFSZSA-N
MW305.38 g/mol
LogP2.60
Rot. Bonds4

About cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066371) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066371
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namecis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1c(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cnn1C1CCCC1
InChIInChI=1S/C16H23N3O3/c1-9-11(8-17-19(9)10-6-4-5-7-10)18-14(20)12-13(15(21)22)16(12,2)3/h8,10,12-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyFMNXYNBDOKDUDN-QWHCGFSZSA-N
XLogP2.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066371) is cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1c(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cnn1C1CCCC1.
What is the InChIKey of cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FMNXYNBDOKDUDN-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-9-11(8-17-19(9)10-6-4-5-7-10)18-14(20)12-13(15(21)22)16(12,2)3/h8,10,12-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).