N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide

C17H29ClN4O2 — CID 72887646

IUPACN-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
SMILESCCc1nn(C)c(Cl)c1CN1C[C@H](NC(=O)CCO)[C@@H](C(C)C)C1
InChIInChI=1S/C17H29ClN4O2/c1-5-14-13(17(18)21(4)20-14)9-22-8-12(11(2)3)15(10-22)19-16(24)6-7-23/h11-12,15,23H,5-10H2,1-4H3,(H,19,24)/t12-,15+/m1/s1
InChIKeyTWVYTABURMVBSJ-DOMZBBRYSA-N
MW356.90 g/mol
LogP1.59
Rot. Bonds7

About N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide

N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide (PubChem CID 72887646) has the molecular formula C17H29ClN4O2 and a molecular weight of 356.90 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
PubChem CID72887646
Molecular FormulaC17H29ClN4O2
Molecular Weight356.90 g/mol
Exact Mass356.20
IUPAC NameN-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
SMILESCCc1nn(C)c(Cl)c1CN1C[C@H](NC(=O)CCO)[C@@H](C(C)C)C1
InChIInChI=1S/C17H29ClN4O2/c1-5-14-13(17(18)21(4)20-14)9-22-8-12(11(2)3)15(10-22)19-16(24)6-7-23/h11-12,15,23H,5-10H2,1-4H3,(H,19,24)/t12-,15+/m1/s1
InChIKeyTWVYTABURMVBSJ-DOMZBBRYSA-N
XLogP1.59
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 72140968
2-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-cyclohexylacetamide
CID 72141614
2-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-cyclopentylacetamide
CID 72141615
2-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 72141621
N'-{(3S*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea
CID 72890736
N-(2-acetamidoethyl)-2-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 71878563
N-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
CID 56752519
1-[4-[2-[(5-Chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone
CID 60495044
2-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(oxan-4-yl)acetamide
CID 72141556
2-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide
CID 72141592
2-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-cyclopentylpropanamide
CID 72141625
1-[2-(5-Chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one
CID 72143399

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide (CID 72887646) is N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide is CCc1nn(C)c(Cl)c1CN1C[C@H](NC(=O)CCO)[C@@H](C(C)C)C1.
What is the InChIKey of N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The InChIKey is TWVYTABURMVBSJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H29ClN4O2/c1-5-14-13(17(18)21(4)20-14)9-22-8-12(11(2)3)15(10-22)19-16(24)6-7-23/h11-12,15,23H,5-10H2,1-4H3,(H,19,24)/t12-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide has a molecular weight of 356.90 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide is sourced from PubChem (CID 72887646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).