sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate

C18H20N3NaO3 — CID 166323366

IUPACsodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate
SMILESCC1C(C)[C@H](C(=O)NCc2cnn(-c3ccccc3)c2)[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C18H21N3O3.Na/c1-11-12(2)16(18(23)24)15(11)17(22)19-8-13-9-20-21(10-13)14-6-4-3-5-7-14;/h3-7,9-12,15-16H,8H2,1-2H3,(H,19,22)(H,23,24);/q;+1/p-1/t11?,12?,15-,16+;/m0./s1
InChIKeyZLIZREYGHUUASN-BHZIKXMQSA-M
MW349.37 g/mol
LogP-2.24
Rot. Bonds5

About sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate

sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate (PubChem CID 166323366) has the molecular formula C18H20N3NaO3 and a molecular weight of 349.37 g/mol. Its IUPAC name is sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namesodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate
PubChem CID166323366
Molecular FormulaC18H20N3NaO3
Molecular Weight349.37 g/mol
Exact Mass349.14
IUPAC Namesodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate
SMILESCC1C(C)[C@H](C(=O)NCc2cnn(-c3ccccc3)c2)[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C18H21N3O3.Na/c1-11-12(2)16(18(23)24)15(11)17(22)19-8-13-9-20-21(10-13)14-6-4-3-5-7-14;/h3-7,9-12,15-16H,8H2,1-2H3,(H,19,22)(H,23,24);/q;+1/p-1/t11?,12?,15-,16+;/m0./s1
InChIKeyZLIZREYGHUUASN-BHZIKXMQSA-M
XLogP-2.24
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60790945
(1R,5S)-N-[(1-methylpyrazol-4-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56912386
cis-(1S,2R)-N-[(1-phenylpyrazol-4-yl)methyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 94388476
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 66008582
2-N,6-N-bis[(1-phenylpyrazol-4-yl)methyl]pyridine-2,6-dicarboxamide
CID 39058604
N-[(1-phenylpyrazol-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 60718562
(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
2-(ethylamino)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 62835939
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 32720733
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]butanamide;hydrochloride
CID 119699560
1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140

Frequently Asked Questions

What is the IUPAC name of sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate (CID 166323366) is sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate is CC1C(C)[C@H](C(=O)NCc2cnn(-c3ccccc3)c2)[C@@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate?
The InChIKey is ZLIZREYGHUUASN-BHZIKXMQSA-M. The full InChI is InChI=1S/C18H21N3O3.Na/c1-11-12(2)16(18(23)24)15(11)17(22)19-8-13-9-20-21(10-13)14-6-4-3-5-7-14;/h3-7,9-12,15-16H,8H2,1-2H3,(H,19,22)(H,23,24);/q;+1/p-1/t11?,12?,15-,16+;/m0./s1.
What are the key properties of sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate?
sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate has a molecular weight of 349.37 g/mol, XLogP of -2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cis-(1R,4S)-2,3-dimethyl-4-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 166323366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).