cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

C14H21N3O3 — CID 95389875

IUPACcis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)nn1C(C)C
InChIInChI=1S/C14H21N3O3/c1-7(2)17-8(3)6-9(16-17)15-12(18)10-11(13(19)20)14(10,4)5/h6-7,10-11H,1-5H3,(H,19,20)(H,15,16,18)/t10-,11+/m0/s1
InChIKeyUBURAZSNRVVFAM-WDEREUQCSA-N
MW279.34 g/mol
LogP2.07
Rot. Bonds4

About cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95389875) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95389875
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)nn1C(C)C
InChIInChI=1S/C14H21N3O3/c1-7(2)17-8(3)6-9(16-17)15-12(18)10-11(13(19)20)14(10,4)5/h6-7,10-11H,1-5H3,(H,19,20)(H,15,16,18)/t10-,11+/m0/s1
InChIKeyUBURAZSNRVVFAM-WDEREUQCSA-N
XLogP2.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 95389875) is cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)nn1C(C)C.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is UBURAZSNRVVFAM-WDEREUQCSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-7(2)17-8(3)6-9(16-17)15-12(18)10-11(13(19)20)14(10,4)5/h6-7,10-11H,1-5H3,(H,19,20)(H,15,16,18)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-1-propan-2-ylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95389875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).