cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate

C18H21N3O3 — CID 21014181

IUPACcis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1[C@@H](NC(=O)c1cc(C)nn1C)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-11-9-15(21(2)20-11)17(22)19-16(12-7-5-4-6-8-12)13-10-14(13)18(23)24-3/h4-9,13-14,16H,10H2,1-3H3,(H,19,22)/t13-,14+,16-/m0/s1
InChIKeyKPHPJALIQGOQTH-LZWOXQAQSA-N
MW327.38 g/mol
LogP2.01
Rot. Bonds5

About cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate (PubChem CID 21014181) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate
PubChem CID21014181
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namecis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1[C@@H](NC(=O)c1cc(C)nn1C)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-11-9-15(21(2)20-11)17(22)19-16(12-7-5-4-6-8-12)13-10-14(13)18(23)24-3/h4-9,13-14,16H,10H2,1-3H3,(H,19,22)/t13-,14+,16-/m0/s1
InChIKeyKPHPJALIQGOQTH-LZWOXQAQSA-N
XLogP2.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate (CID 21014181) is cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@@H]1[C@@H](NC(=O)c1cc(C)nn1C)c1ccccc1.
What is the InChIKey of cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate?
The InChIKey is KPHPJALIQGOQTH-LZWOXQAQSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-9-15(21(2)20-11)17(22)19-16(12-7-5-4-6-8-12)13-10-14(13)18(23)24-3/h4-9,13-14,16H,10H2,1-3H3,(H,19,22)/t13-,14+,16-/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 21014181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).