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

C20H19N5O3 — CID 95390981

IUPACcis-(1R,3S)-2,2-dimethyl-3-[[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C20H19N5O3/c1-20(2)14(15(20)19(27)28)18(26)22-13-7-5-11(6-8-13)16-23-17(25-24-16)12-4-3-9-21-10-12/h3-10,14-15H,1-2H3,(H,22,26)(H,27,28)(H,23,24,25)/t14-,15+/m1/s1
InChIKeyLIKCKADIHDKXNY-CABCVRRESA-N
MW377.40 g/mol
LogP2.83
Rot. Bonds5

About 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

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 (PubChem CID 95390981) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95390981
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C20H19N5O3/c1-20(2)14(15(20)19(27)28)18(26)22-13-7-5-11(6-8-13)16-23-17(25-24-16)12-4-3-9-21-10-12/h3-10,14-15H,1-2H3,(H,22,26)(H,27,28)(H,23,24,25)/t14-,15+/m1/s1
InChIKeyLIKCKADIHDKXNY-CABCVRRESA-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
2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 56762102
2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 168522742
4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 177307387
2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 56762489
2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609110
trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391482
1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol
CID 168639271
cis-(1S,3R)-3-[[4-fluoro-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392256
3-(1H-indazol-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835019
2,2-dimethyl-3-(quinolin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835821
2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 166249699

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1.
What is the InChIKey of 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?
The InChIKey is LIKCKADIHDKXNY-CABCVRRESA-N. The full InChI is InChI=1S/C20H19N5O3/c1-20(2)14(15(20)19(27)28)18(26)22-13-7-5-11(6-8-13)16-23-17(25-24-16)12-4-3-9-21-10-12/h3-10,14-15H,1-2H3,(H,22,26)(H,27,28)(H,23,24,25)/t14-,15+/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 95390981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).