N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide

C19H19ClN6O2 — CID 164837981

IUPACN-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide
SMILES[2H]C(C)(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc([N+]#[C-])c(Cl)c3)n2)n[nH]1
InChIInChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-9-17(12(2)27)23-24-18)10-26-7-6-15(25-26)13-4-5-16(21-3)14(20)8-13/h4-9,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1/i12D
InChIKeyPRYBWRYNAVVWCV-XHUMMQAPSA-N
MW399.86 g/mol
LogP3.35
Rot. Bonds6

About N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide

N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide (PubChem CID 164837981) has the molecular formula C19H19ClN6O2 and a molecular weight of 399.86 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide
PubChem CID164837981
Molecular FormulaC19H19ClN6O2
Molecular Weight399.86 g/mol
Exact Mass399.13
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide
SMILES[2H]C(C)(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc([N+]#[C-])c(Cl)c3)n2)n[nH]1
InChIInChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-9-17(12(2)27)23-24-18)10-26-7-6-15(25-26)13-4-5-16(21-3)14(20)8-13/h4-9,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1/i12D
InChIKeyPRYBWRYNAVVWCV-XHUMMQAPSA-N
XLogP3.35
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide (CID 164837981) is N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide is [2H]C(C)(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc([N+]#[C-])c(Cl)c3)n2)n[nH]1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is PRYBWRYNAVVWCV-XHUMMQAPSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-9-17(12(2)27)23-24-18)10-26-7-6-15(25-26)13-4-5-16(21-3)14(20)8-13/h4-9,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1/i12D.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 399.86 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 164837981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).