2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C20H19N5O3 — CID 56762102

IUPAC2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1
InChIInChI=1S/C20H19N5O3/c1-20(2)14(15(20)19(27)28)18(26)22-12-8-6-11(7-9-12)16-23-17(25-24-16)13-5-3-4-10-21-13/h3-10,14-15H,1-2H3,(H,22,26)(H,27,28)(H,23,24,25)
InChIKeyXXBJIQYOJZPTHS-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.83
Rot. Bonds5

About 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 56762102) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID56762102
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1
InChIInChI=1S/C20H19N5O3/c1-20(2)14(15(20)19(27)28)18(26)22-12-8-6-11(7-9-12)16-23-17(25-24-16)13-5-3-4-10-21-13/h3-10,14-15H,1-2H3,(H,22,26)(H,27,28)(H,23,24,25)
InChIKeyXXBJIQYOJZPTHS-UHFFFAOYSA-N
XLogP2.83
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-2,2-dimethyl-3-[[4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391750
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95390981
2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 56762489
ethane;2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 143481678
2,2-dimethyl-3-(quinolin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835821
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391482
2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 166249699
cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391969
2-methyl-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487228
3-(1H-indazol-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835019
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 56762102) is 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XXBJIQYOJZPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-20(2)14(15(20)19(27)28)18(26)22-12-8-6-11(7-9-12)16-23-17(25-24-16)13-5-3-4-10-21-13/h3-10,14-15H,1-2H3,(H,22,26)(H,27,28)(H,23,24,25).
What are the key properties of 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 56762102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).